A library for quantum chemistry solvers.

PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver. LA-CC-16-068

• This library is focused on the development of general solvers that are commonly used in quantum chemistry packages.

• This library has to be compiled with the Basic Matrix Library (BML).

• Our webpage can be found at https://lanl.github.io/qmd-progress/

Authors

(in alphabetical order)

• Anders M. N. Niklasson <amn@lanl.gov>
• Christian F. A. Negre <cnegre@lanl.gov>
• Marc J. Cawkwell <cawkwell@lanl.gov>
• Nicolas Bock <nicolasbock@gmail.com>
• Susan M. Mniszewski <smm@lanl.gov>
• Michael E. Wall <mewall@lanl.gov>

Build Dependencies

• >=OpenMP-3.1
• >=metis-5.0 if building with PROGRESS_GRAPHLIB

(On some distributions, metis is available as a package. Make sure you install the -dev package. For example, Ubuntu requires libmetis-dev.)

How to build

$ CMAKE_PREFIX_PATH=<BML install path> ./build.sh

How to install

$ cd build
$ sudo make install

To specify the Intel Fortran compiler:

$ FC=ifort PKG_CONFIG_PATH=<BML install path>/lib/pkgconfig ./build.sh

To build with the gfortran compiler and OpenMP:

$ CC=gcc FC=gfortran \
    CMAKE_BUILD_TYPE=Release \
    PROGRESS_OPENMP=yes \
    CMAKE_PREFIX_PATH=<BML install path> \
    CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
    ./build.sh configure

To build with OpenMP, MPI and testing enabled:

$ CC=mpicc FC=mpif90 \
    CMAKE_BUILD_TYPE=Release \
    PROGRESS_OPENMP=yes \
    PROGRESS_MPI=yes \
    PROGRESS_TESTING=yes \
    CMAKE_PREFIX_PATH=<BML install path> \
    CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
    ./build.sh configure

To build with OpenMP, MPI, testing enabled and example programs built:

$ CC=mpicc FC=mpif90 \
    CMAKE_BUILD_TYPE=Release \
    PROGRESS_OPENMP=yes \
    PROGRESS_MPI=yes \
    PROGRESS_TESTING=yes \
    PROGRESS_EXAMPLES=yes \
    CMAKE_PREFIX_PATH=<BML install path> \
    CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
    ./build.sh configure

To build with OpenMP and MPI and testing enabled and example programs built and the METIS graph partitioning library:

$ CC=mpicc FC=mpif90 \
    CMAKE_BUILD_TYPE=Release \
    PROGRESS_OPENMP=yes \
    PROGRESS_MPI=yes \
    PROGRESS_GRAPHLIB=yes \
    PROGRESS_TESTING=yes \
    PROGRESS_EXAMPLES=yes \
    CMAKE_PREFIX_PATH=<BML install path> \
    CMAKE_INSTALL_PREFIX=<PROGRESS install path> \
    ./build.sh configure